2-(2-methylbutanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C19H23N3O3S — CID 70745751

IUPAC2-(2-methylbutanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCCC(C)C(=O)N1CCc2ccc(S(=O)(=O)Nc3cccnc3)cc2C1
InChIInChI=1S/C19H23N3O3S/c1-3-14(2)19(23)22-10-8-15-6-7-18(11-16(15)13-22)26(24,25)21-17-5-4-9-20-12-17/h4-7,9,11-12,14,21H,3,8,10,13H2,1-2H3
InChIKeyYTKDSPGLIUCOOX-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.81
Rot. Bonds5

About 2-(2-methylbutanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-(2-methylbutanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 70745751) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-(2-methylbutanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-(2-methylbutanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID70745751
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name2-(2-methylbutanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCCC(C)C(=O)N1CCc2ccc(S(=O)(=O)Nc3cccnc3)cc2C1
InChIInChI=1S/C19H23N3O3S/c1-3-14(2)19(23)22-10-8-15-6-7-18(11-16(15)13-22)26(24,25)21-17-5-4-9-20-12-17/h4-7,9,11-12,14,21H,3,8,10,13H2,1-2H3
InChIKeyYTKDSPGLIUCOOX-UHFFFAOYSA-N
XLogP2.81
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-(2-methylbutanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 70745751) is 2-(2-methylbutanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-(2-methylbutanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-(2-methylbutanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CCC(C)C(=O)N1CCc2ccc(S(=O)(=O)Nc3cccnc3)cc2C1.
What is the InChIKey of 2-(2-methylbutanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is YTKDSPGLIUCOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-3-14(2)19(23)22-10-8-15-6-7-18(11-16(15)13-22)26(24,25)21-17-5-4-9-20-12-17/h4-7,9,11-12,14,21H,3,8,10,13H2,1-2H3.
What are the key properties of 2-(2-methylbutanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-(2-methylbutanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 373.48 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 70745751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).